Ball and stick representation of a Si nanoparticle (gray rods) embedded in an a-ZnS matrix with sulfur atoms (yellow spheres) capping its surface. The highest occupied orbital (whose square modulus is shown in blue) is localized on the surface layer and composed of S lone pairs.
From the article:
Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnSStefan Wippermann, Márton Vörös, Adam Gali, Francois Gygi, Gergely T. Zimanyi, and Giulia Galli
Phys. Rev. Lett. 112, 106801 (2014)
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